Elastic properties of antiperovskite-type Ni-rich nitrides MNNi_3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations

Bannikov V.V.; Shein I.R.; Ivanovskii A.L.

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Elastic properties of antiperovskite-type Ni-rich nitrides MNNi_3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations

机译：根据第一性原理计算预测的抗钙钛矿型富镍氮化物MNNi_3（M = Zn，Cd，Mg，Al，Ga，In，Sn，Sb，Pd，Cu，Ag和Pt）的弹性

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We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 12 synthesized and hypothetical cubic antiperovskite-type Ni-rich nitrides MNNi_3, where M are Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt. As a result, the optimized lattice parameters, independent elastic constants (C_(ij)), bulk-, shear- and tetragonal shear moduli, Cauchy's pressure and some indexes of elastic anisotropy, as well as the numerical estimations of Young's modulus, Poisson's ratio and Pugh's indicator of brittle/ductile behavior for the corresponding polycrystalline MNNi_3 (in the Voigt-Reuss-Hill approximation) were obtained and analyzed in comparison with the available theoretical and experimental data.

机译：我们已经使用全势线性化增强平面波（FP-LAPW）方法和广义梯度近似（GGA）进行了交换相关势的精确的从头算起的总能量计算，以系统地研究12种合成的假想立方抗钙钛矿的弹性性质型富镍氮化物MNNi_3，其中M为Zn，Cd，Mg，Al，Ga，In，Sn，Sb，Pd，Cu，Ag和Pt。结果，优化的晶格参数，独立的弹性常数（C_（ij）），体积，剪切和四方剪切模量，柯西压力和一些弹性各向异性指标，以及杨氏模量，泊松比的数值估计获得了相应多晶MNNi_3的脆性/延性行为的Pugh指标（以Voigt-Reuss-Hill近似），并与可用的理论和实验数据进行了比较。

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《Physica, B. Condensed Matter》 |2010年第22期|共5页
作者
Bannikov V.V.; Shein I.R.; Ivanovskii A.L.;
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Ab initio calculations; Antiperovskites; Elastic properties; Ni-rich nitrides MNNi_3; Structural;

机译：从头算;抗钙钛矿;弹性性能;富镍氮化物MNNi_3;结构;

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Elastic properties of antiperovskite-type Ni-rich nitrides MNNi_3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations

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